Abstract
The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives.
Highlights
Tetrahydrofuran (THF) is an organic compound with the formula (CH2)4O
As a part of our ongoing research work [7,8,9], we report the comparative study of tetrahydrofuran (THF) and its derivatives by DFT study
All calculated wave numbers are real in nature for all the molecules and all the compounds are stable
Summary
Tetrahydrofuran (THF) is an organic compound with the formula (CH2)4O. The compound is classified as heterocyclic compound, a cyclic ether It is a colorless, watermiscible organic liquid with low viscosity. Being polar and having a wide liquid range, THF is a versatile solvent. Tetrahydrofuran (THF) is a synthesized organic compound that is not found in the natural environment. THF is highly flammable and upon thermal decomposition may form carbon monoxide and carbon dioxide. THF is used as a component in mobile phases for reversed-phase liquid chromatography. It has a greater elution strength than methanol or acetonitrile but is less commonly used than these solvents [6]
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